chempirical

1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

C11H7F3N2O2CAS 98534-81-7256.18 g/mol

Open in Covalent MOL file
OOHNNFFF
Alkyl halideCarboxylic acid

Properties

Molecular formula
C11H7F3N2O2
Molar mass
256.18 g/mol
Exact mass
256.0460 Da
Melting point
132–134 °C
logP
2.59Crippen estimate
Polar surface area
55.1 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
98534-81-7
SMILES
O=C(O)c1cnn(-c2ccccc2)c1C(F)(F)F
InChIKey
SMPJBTIFNUUWGQ-UHFFFAOYSA-N
InChI
InChI=1S/C11H7F3N2O2/c12-11(13,14)9-8(10(17)18)6-15-16(9)7-4-2-1-3-5-7/h1-6H,(H,17,18)

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Names and synonyms

3 names
  • 1H-Pyrazole-4-carboxylic acid, 1-phenyl-5-(trifluoromethyl)-
  • 1-Phenyl-5-trifluoromethylpyrazole-4-carboxylic acid
  • 1-Phenyl-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid

Work with 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1-(4-Chlorophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid98534-80-674 % similar 1-Phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carbonyl chloride175137-14-167 % similar 1-(4-Nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid142818-03-967 % similar Ethyl 1-phenyl-5-(trifluoromethyl)-1h-pyrazole-4-carboxylate112055-34-259 % similar 1-Methyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid119083-00-058 % similar 1-Phenyl-5-propyl-1H-pyrazole-4-carboxylic acid116344-17-354 % similar 2-(Trifluoromethyl)benzoic acid433-97-648 % similar 1-(4-Fluorophenyl)-5-trifluoromethyl-1H-pyrazole-4-carboxylic acid ethyl ester175137-38-945 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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